Published April 29, 2026
| Version v1.0
Dataset
Open
GAMNOY
Description
Excited state energies, ORCA output file and optimised ground state geometry of GAMNOY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol050138s (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.308 |
| E(S2) SA-CASSCF / eV | 3.733 |
| E(T1) SA-CASSCF / eV | 2.267 |
| E(T2) SA-CASSCF / eV | 3.021 |
| f(S1) SA-CASSCF | 0.660885722 |
| f(S2) SA-CASSCF | 1.31e-07 |
| E(S1) SC-NEVPT2 / eV | 2.686 |
| E(S2) SC-NEVPT2 / eV | 2.938 |
| E(T1) SC-NEVPT2 / eV | 2.042 |
| E(T2) SC-NEVPT2 / eV | 2.608 |
| f(S1) SC-NEVPT2 | 0.536605345 |
| f(S2) SC-NEVPT2 | 1.03e-07 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GAMNOY |
| SMILES | Nc1cccc2cccc(N=Nc3cccc4cccc(N)c34)c12 |
| InChI | InChI=1S/C20H16N4/c21-15-9-1-5-13-7-3-11-17(19(13)15)23-24-18-12-4-8-14-6-2-10-16(22)20(14)18/h1-12H,21-22H2 |
| Molecular Formula | C20 H16 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GAMNOY&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |